tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane

C27H55IO4Si2 — CID 10974192

IUPACtert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane
SMILESC/C(=C/CI)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC1OCCO1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H55IO4Si2/c1-19(2)34(20(3)4,21(5)6)31-24(18-25-29-16-17-30-25)23(8)26(22(7)14-15-28)32-33(12,13)27(9,10)11/h14,19-21,23-26H,15-18H2,1-13H3/b22-14-/t23-,24-,26-/m0/s1
InChIKeyCKNWJMFMITUBMJ-PJSDKNSZSA-N
MW626.81 g/mol
LogP8.72
Rot. Bonds13

About tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane

tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane (PubChem CID 10974192) has the molecular formula C27H55IO4Si2 and a molecular weight of 626.81 g/mol. Its IUPAC name is tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane
PubChem CID10974192
Molecular FormulaC27H55IO4Si2
Molecular Weight626.81 g/mol
Exact Mass626.27
IUPAC Nametert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane
SMILESC/C(=C/CI)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC1OCCO1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H55IO4Si2/c1-19(2)34(20(3)4,21(5)6)31-24(18-25-29-16-17-30-25)23(8)26(22(7)14-15-28)32-33(12,13)27(9,10)11/h14,19-21,23-26H,15-18H2,1-13H3/b22-14-/t23-,24-,26-/m0/s1
InChIKeyCKNWJMFMITUBMJ-PJSDKNSZSA-N
XLogP8.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane (CID 10974192) is tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane is C/C(=C/CI)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC1OCCO1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane?
The InChIKey is CKNWJMFMITUBMJ-PJSDKNSZSA-N. The full InChI is InChI=1S/C27H55IO4Si2/c1-19(2)34(20(3)4,21(5)6)31-24(18-25-29-16-17-30-25)23(8)26(22(7)14-15-28)32-33(12,13)27(9,10)11/h14,19-21,23-26H,15-18H2,1-13H3/b22-14-/t23-,24-,26-/m0/s1.
What are the key properties of tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane?
tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane has a molecular weight of 626.81 g/mol, XLogP of 8.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,4R,5S,6S)-7-(1,3-dioxolan-2-yl)-1-iodo-3,5-dimethyl-6-tri(propan-2-yl)silyloxyhept-2-en-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 10974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).